methyl 1,2,3,4-tetrahydroquinoline-5-carboxylate hydrochloride

• ChemBase ID: 277329
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: c1(c2c(NCCC2)ccc1)C(=O)OC.Cl
• Canonical SMILES: COC(=O)c1cccc2c1CCCN2.Cl
• InChI: InChI=1S/C11H13NO2.ClH/c1-14-11(13)9-4-2-6-10-8(9)5-3-7-12-10;/h2,4,6,12H,3,5,7H2,1H3;1H
• InChIKey: MWOTVGOVDZHCQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,2,3,4-tetrahydroquinoline-5-carboxylate hydrochloride
• IUPAC Traditional name: methyl 1,2,3,4-tetrahydroquinoline-5-carboxylate hydrochloride
• Synonyms: methyl 1,2,3,4-tetrahydroquinoline-5-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD09026774
• PubChem SID: 164333239
• PubChem CID: 54594612

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9174839
• LogD (pH = 7.4): 1.9337467
• Log P: 1.933958
• Molar Refractivity: 56.1877 cm^3
• Polarizability: 20.606174 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 2.705

Product Information

• Purity: 95%